2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile

C23H28N4 — CID 22974494

IUPAC2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
SMILESCc1ccccc1-c1nc2c(CC3C(C)CC(C)CC3C)c(C#N)cn2[nH]1
InChIInChI=1S/C23H28N4/c1-14-9-16(3)20(17(4)10-14)11-21-18(12-24)13-27-23(21)25-22(26-27)19-8-6-5-7-15(19)2/h5-8,13-14,16-17,20H,9-11H2,1-4H3,(H,25,26)
InChIKeyYOHLJOSJUDPWDY-UHFFFAOYSA-N
MW360.51 g/mol
LogP5.37
Rot. Bonds3

About 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile

2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile (PubChem CID 22974494) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
PubChem CID22974494
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
SMILESCc1ccccc1-c1nc2c(CC3C(C)CC(C)CC3C)c(C#N)cn2[nH]1
InChIInChI=1S/C23H28N4/c1-14-9-16(3)20(17(4)10-14)11-21-18(12-24)13-27-23(21)25-22(26-27)19-8-6-5-7-15(19)2/h5-8,13-14,16-17,20H,9-11H2,1-4H3,(H,25,26)
InChIKeyYOHLJOSJUDPWDY-UHFFFAOYSA-N
XLogP5.37
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The IUPAC name of 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile (CID 22974494) is 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile.
What is the SMILES notation for 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The canonical SMILES for 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile is Cc1ccccc1-c1nc2c(CC3C(C)CC(C)CC3C)c(C#N)cn2[nH]1.
What is the InChIKey of 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The InChIKey is YOHLJOSJUDPWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c1-14-9-16(3)20(17(4)10-14)11-21-18(12-24)13-27-23(21)25-22(26-27)19-8-6-5-7-15(19)2/h5-8,13-14,16-17,20H,9-11H2,1-4H3,(H,25,26).
What are the key properties of 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile has a molecular weight of 360.51 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile is sourced from PubChem (CID 22974494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).